N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide

C43H86N2O — CID 123864204

IUPACN-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
SMILESCCCCCC=CCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43(46)44-40-37-41-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,42H,5-12,14,16-41H2,1-4H3,(H,44,46)
InChIKeyVHARYTKMKXZTCR-UHFFFAOYSA-N
MW647.17 g/mol
LogP13.75
Rot. Bonds38

About N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide

N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide (PubChem CID 123864204) has the molecular formula C43H86N2O and a molecular weight of 647.17 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
PubChem CID123864204
Molecular FormulaC43H86N2O
Molecular Weight647.17 g/mol
Exact Mass646.67
IUPAC NameN-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
SMILESCCCCCC=CCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43(46)44-40-37-41-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,42H,5-12,14,16-41H2,1-4H3,(H,44,46)
InChIKeyVHARYTKMKXZTCR-UHFFFAOYSA-N
XLogP13.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 513.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane
CID 172594451
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
CID 53427633
N-octadecyl-2-octylicosanamide
CID 154636535
(11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
CID 177188851
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate
CID 170026720
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide
CID 177188911

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide (CID 123864204) is N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide is CCCCCC=CCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide?
The InChIKey is VHARYTKMKXZTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43(46)44-40-37-41-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,42H,5-12,14,16-41H2,1-4H3,(H,44,46).
What are the key properties of N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide?
N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide has a molecular weight of 647.17 g/mol, XLogP of 13.75, 38 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide is sourced from PubChem (CID 123864204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).